N-isopropylammelide (PAMDB120365)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120365
Identification
Name: N-isopropylammelide
Description:A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-Isopropylammelide
  • N-isopropylammelide
Chemical Formula: C6H10N4O2
Average Molecular Weight: 170.171
Monoisotopic Molecular Weight: 170.08037
InChI Key: DBFMBHXVWIURSV-UHFFFAOYSA-N
InChI:InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)
CAS number: Not Available
IUPAC Name:6-(isopropylamino)-1,3,5-triazine-2,4-diol
Traditional IUPAC Name: Not Available
SMILES:CC(NC1(N=C(O)N=C(N=1)O))C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Triazines
Sub ClassAminotriazines
Direct Parent N-aliphatic s-triazines
Alternative Parents
Substituents
  • Secondary aliphatic/aromatic amine
  • Triazinone
  • N-aliphatic s-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Azacycle
  • Secondary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • dihydroxy-1,3,5-triazine, monoamino-1,3,5-triazine (CHEBI:17247)
  • a small molecule (N-ISOPROPYLAMMELIDE)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight170.172 g/molPubChem
XLogP3-AA-0.3 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count2 PubChem
Exact Mass170.08 g/molPubChem
Monoisotopic Mass170.08 g/molPubChem
Topological Polar Surface Area82.6 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge0 PubChem
Complexity246 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Hydrogen ion + N-isopropylammelide + Water → cyanurate + isopropylamine
Hydrogen ion + hydroxyatrazine + Water → N-isopropylammelide + ethylamine
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Seffernick JL, Aleem A, Osborne JP, Johnson G, Sadowsky MJ, Wackett LP (2007)Hydroxyatrazine N-ethylaminohydrolase (AtzB): an amidohydrolase superfamily enzyme catalyzing deamination and dechlorination. Journal of bacteriology 189, Pubmed: 17660279
  • Devers M, Rouard N, Martin-Laurent F (2008)Fitness drift of an atrazine-degrading population under atrazine selection pressure. Environmental microbiology 10, Pubmed: 18237303
  • Liu X, Parales RE (2009)Bacterial chemotaxis to atrazine and related s-triazines. Applied and environmental microbiology 75, Pubmed: 19581468
  • Sadowsky MJ, Tong Z, de Souza M, Wackett LP (1998)AtzC is a new member of the amidohydrolase protein superfamily and is homologous to other atrazine-metabolizing enzymes. Journal of bacteriology 180, Pubmed: 9422605
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEMSPIDER389886
PUBCHEM441083
CHEBI17247
LIGAND-CPDC06553